(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 573446
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C23H29N3O/c1-24(2)23-16-26(15-21(23)17-9-11-20(27-4)12-10-17)14-19-13-18-7-5-6-8-22(18)25(19)3/h5-13,21,23H,14-16H2,1-4H3/t21-,23+/m0/s1
• InChIKey: WDVCBMHZHDVTKI-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-methylindol-2-yl)methyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(1-methyl-1H-indol-2-yl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.078024395
• LogD (pH = 7.4): 1.3220263
• Log P: 3.5793843
• 摩尔折射率: 112.0217 cm^3
• 极化性: 44.632412 Å^3
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.58
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 5